Search filters

List of works by Rosendo Valero

A Diabatic Representation Including Both Valence Nonadiabatic Interactions and Spin−Orbit Effects for Reaction Dynamics

article

A molecular view of cisplatin's mode of action: interplay with DNA bases and acquired resistance

Adiabatic States Derived from a Spin-Coupled Diabatic Transformation: Semiclassical Trajectory Study of Photodissociation of HBr and the Construction of Potential Curves for LiBr+

An inelastic neutron scattering study of dietary phenolic acids

scientific article published in April 2014

Applying vibrational spectroscopy to the study of nucleobases – adenine as a case-study

article

Artificial-intelligence-driven discovery of catalyst genes with application to CO<sub>2</sub> activation on semiconductor oxides

scientific article published on 20 January 2022

Barnes Update Applied in the Gauss–Newton Method: An Improved Algorithm to Locate Bond Breaking Points

scientific article published on 19 January 2021

Conformational behaviour of antioxidant chromones. A vibrational spectroscopy study

Consistent van der Waals radii for the whole main group

scientific article

Coupled-surface investigation of the photodissociation of NH3(Ã): Effect of exciting the symmetric and antisymmetric stretching modes

article published in 2009

Density functional study of CO and NO adsorption on Ni-doped MgO(100)

Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: Delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFT

Electronic Properties of Realistic Anatase TiO2 Nanoparticles from G0W0 Calculations on a Gaussian and Plane Waves Scheme

scientific article published on 15 August 2019

Erratum: “Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001)” [J. Chem. Phys. 129, 124710 (2008)]

scholarly article published in Journal of Chemical Physics

Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001)

Guanine: A Combined Study Using Vibrational Spectroscopy and Theoretical Methods

article

How accurate are electronic structure methods for actinoid chemistry?

article

Improved direct diabatization and coupled potential energy surfaces for the photodissociation of ammonia

Interplay between the Gentlest Ascent Dynamics Method and Conjugate Directions to Locate Transition States

scientific article published on 04 September 2019

Intriguing Electrostatic Potential of CO: Negative Bond-ends and Positive Bond-cylindrical-surface

scientific article

Investigating the character of excited states in TiO2 nanoparticles from topological descriptors: implications for photocatalysis

scientific article published on 20 January 2020

Magnetic Coupling in Transition-Metal Binuclear Complexes by Spin-Flip Time-Dependent Density Functional Theory

article

New results for the OH (nu = 0,j = 0) + CO (nu = 0,j = 0) --> H + CO2 reaction: Five- and full-dimensional quantum dynamical study on several potential energy surfaces

scientific article published in March 2004

Nonadiabatic effects in C-Br bond scission in the photodissociation of bromoacetyl chloride

scientific article

On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies

scientific article published on 26 May 2010

Performance of the G0W0 Method in Predicting the Electronic Gap of TiO2 Nanoparticles.

scientific article published on 22 June 2017

Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules

article

Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase S(N)2 Reaction of Acetate Ion with 1,2-Dichloroethane

scientific article

Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase SN2 Reaction of Acetate Ion with 1,2-Dichloroethane

Photochemistry in a dense manifold of electronic states: Photodissociation of CH2ClBr ⬇️

scientific article published on December 14, 2012

Polymorphism in Cisplatin Anticancer Drug

scientific article published on 20 May 2013

Properties of Single Oxygen Vacancies on a Realistic (TiO2)84 Nanoparticle: A Challenge for Density Functionals

Quantitative integral cross sections for the H + CO2 → OH + CO reaction from a density functional theory-based potential energy surface

scientific article published on 12 November 2012

Quantum equilibration of the double-proton transfer in a model system porphine

scientific article published on 01 October 2020

Reliable and computationally affordable prediction of the energy gap of (TiO2)n (10 ≤ n ≤ 563) nanoparticles from density functional theory

scientific article published on 01 July 2018

Rotational transitions and diffraction in D2 scattering from the LiF(001) surface: theory and experiment

scientific article published on 01 June 2006

Spin Adapted versus Broken Symmetry Approaches in the Description of Magnetic Coupling in Heterodinuclear Complexes

scientific article published on 13 February 2015

Theoretical Modeling of Electronic Excitations of Gas-Phase and Solvated TiO2 Nanoclusters and Nanoparticles of Interest in Photocatalysis

scientific article published on 27 July 2018

Valence-Bond Order (VBO): A New Approach to Modeling Reactive Potential Energy Surfaces for Complex Systems, Materials, and Nanoparticles

scientific article

Validation study of the ability of density functionals to predict the planar-to-three-dimensional structural transition in anionic gold clusters

Verdict: Time-Dependent Density Functional Theory "Not Guilty" of Large Errors for Cyanines

scientific article published on 14 March 2012

Violation of DNA neighbor exclusion principle in RNA recognition

scientific article published on 15 February 2016

Paulina is supported by:

About Paulina

Help